(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C16H17NO2S — CID 2295480

IUPAC(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(=C\c1ccccc1)/C=C1/SC(=O)N(C(C)C)C1=O
InChIInChI=1S/C16H17NO2S/c1-11(2)17-15(18)14(20-16(17)19)10-12(3)9-13-7-5-4-6-8-13/h4-11H,1-3H3/b12-9+,14-10+
InChIKeyKGKMKERKANABIT-USTLKGCXSA-N
MW287.38 g/mol
LogP4.08
Rot. Bonds3

About (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 2295480) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID2295480
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(=C\c1ccccc1)/C=C1/SC(=O)N(C(C)C)C1=O
InChIInChI=1S/C16H17NO2S/c1-11(2)17-15(18)14(20-16(17)19)10-12(3)9-13-7-5-4-6-8-13/h4-11H,1-3H3/b12-9+,14-10+
InChIKeyKGKMKERKANABIT-USTLKGCXSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 2295480) is (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(=C\c1ccccc1)/C=C1/SC(=O)N(C(C)C)C1=O.
What is the InChIKey of (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is KGKMKERKANABIT-USTLKGCXSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11(2)17-15(18)14(20-16(17)19)10-12(3)9-13-7-5-4-6-8-13/h4-11H,1-3H3/b12-9+,14-10+.
What are the key properties of (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 287.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2295480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).